[28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate

C65H127NO5 — CID 138237920

About [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate

[28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate (PubChem CID 138237920) has the molecular formula C65H127NO5 and a molecular weight of 1002.73 g/mol. Its IUPAC name is [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate.

Molecular Properties

• Compound Name: [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate
• PubChem CID: 138237920
• Molecular Formula: C65H127NO5
• Molecular Weight: 1002.73 g/mol
• Exact Mass: 1001.97
• IUPAC Name: [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate
• SMILES: CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H127NO5/c1-3-5-7-9-11-13-15-17-30-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-32-29-27-25-23-21-19-20-22-24-26-28-31-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-33-18-16-14-12-10-8-6-4-2/h53,57,62-63,67-68H,3-52,54-56,58-61H2,1-2H3,(H,66,69)/b57-53+
• InChIKey: PPFDSUATXUHSCZ-CIHNCLNSSA-N
• XLogP: 20.42
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 61
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.73
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate?

The IUPAC name of [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate (CID 138237920) is [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate.

What is the SMILES notation for [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate?

The canonical SMILES for [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate is CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate?

The InChIKey is PPFDSUATXUHSCZ-CIHNCLNSSA-N. The full InChI is InChI=1S/C65H127NO5/c1-3-5-7-9-11-13-15-17-30-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-32-29-27-25-23-21-19-20-22-24-26-28-31-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-33-18-16-14-12-10-8-6-4-2/h53,57,62-63,67-68H,3-52,54-56,58-61H2,1-2H3,(H,66,69)/b57-53+.

What are the key properties of [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate?

[28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate has a molecular weight of 1002.73 g/mol, XLogP of 20.42, 61 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [28-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-28-oxooctacosyl] octadecanoate is sourced from PubChem (CID 138237920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).